Task 38630957

Name MCL1_RE_A39_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND5384_0
Workunit 31580137
Created 25 Apr 2026, 18:02:22 UTC
Sent 25 Apr 2026, 18:02:31 UTC
Report deadline 30 Apr 2026, 18:02:31 UTC
Received 26 Apr 2026, 16:21:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 2 hours 4 min 19 sec
CPU time 1 hours 53 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.07 MB
Peak swap size 8.10 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:17:15 (16028): wrapper (7.9.26016): starting
16:17:15 (16028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A24_0.pdb
QB_A39_A24_0.xml
QB_A39_A24.inpcrd
QB_A39_A24_input.yaml
QB_A39_A24.pdb
QB_A39_A24.prmtop
QB_A39_A24_sys.xml
run.bat
run.sh
16:17:16 (16028): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:17:16 (16028): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'G:\PROGRAM1\BOINC\DATA\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'G:\PROGRAM1\BOINC\DATA\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:21:00 (16028): C:/Windows/system32/cmd.exe exited; CPU time 6808.500000
18:21:00 (16028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 136042903 bytes.
Dumping objects ->
{3835280} normal block at 0x000002601468E0E0, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000002601468DF90, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x00000260146667C0, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x0000026014666E50, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x0000026014666A60, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x00000260162CCDE0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x00000260162E1DF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835191} normal block at 0x000002601465F3D0, 8 bytes long.
 Data: <  \ `   > 00 00 5C 14 60 02 00 00 
{3834568} normal block at 0x00000260162E1F50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002601465F6F0, 8 bytes long.
 Data: <&#160;&#200;h `   > A0 C8 68 14 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000260146528A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026014653590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000026014667140, 16 bytes long.
 Data: <x'f `           > 78 27 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026014667A00, 16 bytes long.
 Data: <P'f `           > 50 27 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026014661650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000026014667A50, 16 bytes long.
 Data: <('f `           > 28 27 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026014667960, 16 bytes long.
 Data: < 'f `           > 00 27 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260146679B0, 16 bytes long.
 Data: <&#216;&f `           > D8 26 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026014667910, 16 bytes long.
 Data: <&#176;&f `           > B0 26 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026014666830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000026014667690, 16 bytes long.
 Data: <&#216; e `           > D8 11 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026014661590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000026014667320, 16 bytes long.
 Data: <&#176; e `           > B0 11 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026014667640, 16 bytes long.
 Data: <  e `           > 88 11 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026014667500, 16 bytes long.
 Data: <` e `           > 60 11 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000260146672D0, 16 bytes long.
 Data: <8 e `           > 38 11 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026014667E10, 16 bytes long.
 Data: <  e `           > 10 11 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026014667DC0, 16 bytes long.
 Data: <&#232; e `           > E8 10 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260146615F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000026014667550, 16 bytes long.
 Data: <&#192; e `           > C0 10 65 14 60 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000260146510C0, 320 bytes long.
 Data: <Puf `   &#240; f `   > 50 75 66 14 60 02 00 00 F0 15 66 14 60 02 00 00 
{277} normal block at 0x0000026014667AF0, 16 bytes long.
 Data: < &f `           > 90 26 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026014667D70, 16 bytes long.
 Data: <h&f `           > 68 26 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026014661410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000260146670A0, 16 bytes long.
 Data: <@&f `           > 40 26 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026014660F90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000026014667EB0, 16 bytes long.
 Data: < %f `           > 88 25 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026014667280, 16 bytes long.
 Data: <`%f `           > 60 25 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026014667730, 16 bytes long.
 Data: <8%f `           > 38 25 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260146675F0, 16 bytes long.
 Data: < %f `           > 10 25 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026014667050, 16 bytes long.
 Data: <&#232;$f `           > E8 24 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260146673C0, 16 bytes long.
 Data: <&#192;$f `           > C0 24 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026014667410, 16 bytes long.
 Data: <&#176;kf `           > B0 6B 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026014666BB0, 40 bytes long.
 Data: < tf `   &#224;&#205;, `   > 10 74 66 14 60 02 00 00 E0 CD 2C 16 60 02 00 00 
{263} normal block at 0x0000026014667190, 16 bytes long.
 Data: <&#160;$f `           > A0 24 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026014667E60, 16 bytes long.
 Data: <x$f `           > 78 24 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026014660F30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000026014667460, 16 bytes long.
 Data: <P$f `           > 50 24 66 14 60 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026014662450, 992 bytes long.
 Data: <`tf `   0 f `   > 60 74 66 14 60 02 00 00 30 0F 66 14 60 02 00 00 
{95} normal block at 0x0000026014661B90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002601465ED90, 16 bytes long.
 Data: < &#254;d `           > 90 FE 64 14 60 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002601464FE90, 40 bytes long.
 Data: < &#237;e `     f `   > 90 ED 65 14 60 02 00 00 90 1B 66 14 60 02 00 00 
{72} normal block at 0x000002601465F420, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002601465EB10, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002601465ECF0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002601465ECA0, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002601465F740, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002601465F060, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002601465F470, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002601465F6A0, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002601465F2E0, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002601465E9D0, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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